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Issue Date	Title	Author(s)
2019	Antibiotic-triggered reversible luminescence switching in amine-grafted mixed-linker MOF: Exceptional turn-on and ultrafast nanomolar detection of sulfadiazine and adenosine monophosphate with molecular keypad lock functionality	Mandal, Shyama Charan; Pathak, Biswarup
2022	Band Edge Engineering of 2D Perovskite Structures through Spacer Cation Engineering for Solar Cell Applications	Mahal, Eti; Mandal, Shyama Charan; Pathak, Biswarup
2019	Catalytic upgrading of ethanol to: N -butanol using an aliphatic Mn-PNP complex: Theoretical insights into reaction mechanisms and product selectivity	Rawat, Kuber Singh; Mandal, Shyama Charan; Bhauriyal, Preeti; Garg, Priyanka; Pathak, Biswarup
2019	Chemical Degradation of Mercury Alkyls Mediated by Copper Selenide Nanosheets	Mandal, Shyama Charan; Pathak, Biswarup
2021	Computational insights into electrocatalytic CO2 reduction facilitated by Mn(I) half sandwich-based catalysts: Role of substitution and solvent	Mandal, Shyama Charan; Pathak, Biswarup
2020	Computational insights into selective CO2hydrogenation to CH3OH catalysed by ZnO based nanocages	Mandal, Shyama Charan; Pathak, Biswarup
2022	Computational Screening of First-Row Transition-Metal Based Alloy Catalysts─Ligand Induced N2 Reduction Reaction Selectivity	Das, Arunendu; Mandal, Shyama Charan; Nair, Akhil Sreekumaran; Pathak, Biswarup
2019	A computational study of electrocatalytic CO2 reduction by Mn(I) complexes: Role of bipyridine substituents	Rawat, Kuber Singh; Mandal, Shyama Charan; Pathak, Biswarup
2019	A computational study on ligand assisted: Vs. ligand participation mechanisms for CO2 hydrogenation: Importance of bifunctional ligand based catalysts	Mandal, Shyama Charan; Rawat, Kuber Singh; Pathak, Biswarup
2021	Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction	Das, Arunendu; Nair, Akhil S.; Mandal, Shyama Charan; Pathak, Biswarup
2021	Density Functional Theory Calculations on Electrocatalytic CO2Hydrogenation to C2-Based Products over Cu(100) Nanocubes	Mandal, Shyama Charan; Pathak, Biswarup
2022	Discriminative Detection of Aliphatic, Electron-Rich and Electron-Deficient Aromatic Volatile Organic Contaminants Using Conjugated Polymeric Fluorescent Nanoaggregates with Aggregation Induced Emission Characteristics	Panigrahi, Abhiram; Mandal, Shyama Charan; Pathak, Biswarup; Sarma, Tridib Kumar
2023	Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs. substituent	Mahal, Eti; Mandal, Shyama Charan; Roy, Diptendu Sinha; Pathak, Biswarup
2022	Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites	Das, Amit; Mandal, Shyama Charan; Das, Sandeep; Pathak, Biswarup
2019	Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe 3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal-Organic Framework	Mandal, Shyama Charan; Pathak, Biswarup
2019	Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory	Mandal, Shyama Charan; Rawat, Kuber Singh; Garg, Priyanka; Pathak, Biswarup
2021	Identifying the preferential pathways of CO2capture and hydrogenation to methanol over an Mn(i)-PNP catalyst: a computational study	Mandal, Shyama Charan; Pathak, Biswarup
2022	Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol	Roy, Diptendu Sinha; Mandal, Shyama Charan; Pathak, Biswarup
2024	Machine learning-based screening of Mn-PNP catalysts for the CO2 reduction reaction using a region-wise ligand-encoded feature matrix	Das, Amitabha; Roy, Diptendu Sinha; Mandal, Shyama Charan; Pathak, Biswarup
2021	Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2Hydrogenation to Methanol	Roy, Diptendu Sinha; Mandal, Shyama Charan; Pathak, Biswarup

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